README_MacOS.md

p4vasp compillation in MacOS: (Tested on macOS 11.1)

0. Install Xcode command-line tools:

xcode-select --install

1. Using macports to install dependencies:

sudo port install python27
sudo port install py27-pip
sudo port install py27-gobject
sudo port install gettext
sudo port install py-pygtk +x11
sudo port -v -s install fltk

Also, as we are going to use clang(gcc) that comes with the command-line tools, if you have installed gcc via macports, deactivate it:

sudo port select --set gcc none

2. Select our newly install python and pip as default:

sudo port select --set pip pip27
sudo port select --set python2 python27

Note that if you have a virtual environment, deactivate it.

3. Using pip to install:

pip install pyopengl numpy

4. Apply patches:

cp src/Makefile.MacOS src/Makefile

OPTIONAL: apply patch for VASP v5.4.4 and up:

patch -p0 < 544_update.patch

5. Compile p4vasp:

make local
make

OPTIONAL: change install dir by modify install/Configuration.mk file.

6. Install p4vasp:

make install